5-Bromoperhydroisoquinoline hydrobromide - ≥95% , CAS No.90435-92-0

CAS: 90435-92-0 Cat. No.: B1045270 Formule: C₉H₁₇Br₂N Poids moléculaire: 299.05 PubChem CID: 2776083

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1CC2CNCCC2C(C1)Br.Br

IUPAC Name

5-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrobromide

InChIKey

MLRLQIPZDRVZMU-UHFFFAOYSA-N

INCHI

1S/C9H16BrN.BrH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h7-9,11H,1-6H2;1H

Isomères SMILES

C1CC2CNCCC2C(C1)Br.Br

PubChem CID

2776083

Poids moléculaire

299.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Dialkylamines Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives Hydrobromides Alkyl bromides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrobromide - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Alkyl halide - Alkyl bromide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 299.050 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 298.971 Da
• Monoisotopic Mass: 296.973 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 138.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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